MMsINC Database Search


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MMsINC code: MMs01209457

Type: Neutral
Formula: C₁₉H₁₈F₂N₂O₂S

SMILES:

S1CC(=O)N(C(C(=O)NCc2ccc(F)cc2)C)C1c1ccccc1F

InChI:

InChI=1/C19H18F2N2O2S/c1-12(18(25)22-10-13-6-8-14(20)9-7-13)23-17(24)11-26-19(23)15-4-2-3-5-16(15)21/h2-9,12,19H,10-11H2,1H3,(H,22,25)/t12-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5795 kcal/mol

Physical Properties
Molecular Weight: 376.427 g/mol	logS: -5.30411	SlogP: 3.6056	Reactive groups: 0

Topological Properties
Globularity: 0.118927	Sterimol/B1: 2.27516	Sterimol/B2: 4.71401	Sterimol/B3: 5.84263
Sterimol/B4: 6.27027	Sterimol/L: 15.4502

Surface and Volume Properties
Accessible surface: 604.24	Positive charged surface: 317.759	Negative charged surface: 286.481	Volume: 334.75
Hydrophobic surface: 489.2	Hydrophilic surface: 115.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.